Ab initio SCF calculations on low-energy conformers of N-acetyl-N'-methylalaninamide and N-acetyl-N'-methylglycinamide
✍ Scribed by Boehm, Hans Joachim; Brode, Stefan
- Book ID
- 126231038
- Publisher
- American Chemical Society
- Year
- 1991
- Tongue
- English
- Weight
- 880 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
In this article a conformational analysis of the D-alanyl-D-alanine dipeptide, both charged and neutral, has been carried out. The preferred conformations were determined by means of ab initio and semiempirical quantum, together with empirical force field calculations. The AMBER\* force field and th
## Abstract Results from __ab initio__ self‐consistent field (SCF) calculations with a 3‐21G and a double‐zeta‐plus polarization (DZP) basis set on four low‐energy conformations of cyclohexaglycine are reported. In agreement with results from semiempirical and molecular mechanics force field calcul